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standardize flags for energy/virial computations in forces

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This commit is contained in:
Steve Plimpton
2020-11-16 08:13:33 -07:00
parent aaae3da12a
commit dd23db9369
12 changed files with 100 additions and 39 deletions
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9
src/min.cpp
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@ -144,11 +144,12 @@ void Min::init()
requestor = nullptr;
// virial_style:
// 1 if computed explicitly by pair->compute via sum over pair interactions
// 2 if computed implicitly by pair->virial_compute via sum over ghost atoms
// VIRIAL_PAIR if computed explicitly in pair via sum over pair interactions
// VIRIAL_FDOTR if computed implicitly in pair by
// virial_fdotr_compute() via sum over ghosts
if (force->newton_pair) virial_style = 2;
else virial_style = 1;
if (force->newton_pair) virial_style = VIRIAL_FDOTR;
else virial_style = VIRIAL_PAIR;
// setup lists of computes for global and per-atom PE and pressure